============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 -3.754 -4.113 1.024 -99.200 -91.000 TYR 11 0.840 5.275 0.789 -1.486 -99.200 -91.000 TYR 13 0.840 0.624 -0.371 3.778 -99.200 -91.000 PHE 30 1.000 -3.310 1.202 0.239 -99.200 -91.000 TRP 37 1.040 0.273 5.876 2.600 -99.200 -91.000 TRP6 37 1.020 0.399 4.408 0.772 -99.200 -91.000 PHE 49 1.000 -0.686 1.085 -3.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkdA12 MET 1 HA 0.04 -0.12 0.19 -0.75 4.52 3.88 2kkdA12 MET 1 HB2 -0.03 -0.02 -0.09 -0.04 2.15 1.98 2kkdA12 MET 1 HB3 -0.02 -0.07 -0.14 -0.04 2.03 1.76 2kkdA12 MET 1 HG2 0.03 0.18 -0.50 -0.04 2.63 2.30 2kkdA12 MET 1 HG3 0.06 -0.14 -0.06 -0.04 2.56 2.38 2kkdA12 MET 1 HE3 -0.01 -0.04 -0.04 -0.04 2.10 1.96 2kkdA12 LYS 2 H -0.14 0.13 0.15 -0.55 8.42 8.01 2kkdA12 LYS 2 HA -0.22 0.19 0.86 -0.75 4.32 4.39 2kkdA12 LYS 2 HB2 -0.13 0.10 -0.10 -0.04 1.87 1.70 2kkdA12 LYS 2 HB3 -0.24 -0.06 -0.02 -0.04 1.79 1.43 2kkdA12 LYS 2 HG2 -0.17 -0.01 -0.08 -0.04 1.46 1.16 2kkdA12 LYS 2 HG3 -0.42 0.10 -0.28 -0.04 1.46 0.83 2kkdA12 LYS 2 HD2 -0.16 -0.04 0.13 -0.04 1.69 1.58 2kkdA12 LYS 2 HD3 -0.14 0.05 0.13 -0.04 1.68 1.69 2kkdA12 LYS 2 HE2 -0.08 0.06 -0.03 -0.04 2.99 2.90 2kkdA12 LYS 2 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.88 2kkdA12 LYS 3 H -0.28 0.17 0.17 -0.55 8.42 7.92 2kkdA12 LYS 3 HA -0.37 0.16 0.83 -0.75 4.32 4.20 2kkdA12 LYS 3 HB2 -0.16 -0.05 0.21 -0.04 1.87 1.84 2kkdA12 LYS 3 HB3 -0.13 0.05 0.07 -0.04 1.79 1.75 2kkdA12 LYS 3 HG2 -0.12 -0.02 0.01 -0.04 1.46 1.29 2kkdA12 LYS 3 HG3 -0.20 0.23 0.32 -0.04 1.46 1.76 2kkdA12 LYS 3 HD2 -0.18 -0.06 -0.07 -0.04 1.69 1.35 2kkdA12 LYS 3 HD3 -0.13 0.03 0.05 -0.04 1.68 1.59 2kkdA12 LYS 3 HE2 -0.10 0.05 -0.00 -0.04 2.99 2.90 2kkdA12 LYS 3 HE3 -0.14 -0.23 0.02 -0.04 2.99 2.60 2kkdA12 TYR 4 H 0.01 0.15 0.27 -0.55 8.29 8.16 2kkdA12 TYR 4 HA -0.03 -0.02 0.98 -0.75 4.56 4.73 2kkdA12 TYR 4 HB2 -0.01 -0.03 0.02 -0.04 3.06 3.00 2kkdA12 TYR 4 HB3 -0.06 0.15 -0.17 -0.04 2.98 2.85 2kkdA12 TYR 4 HD2 0.03 -0.04 -0.06 -0.04 7.15 7.03 2kkdA12 TYR 4 HE2 0.09 -0.09 0.05 -0.04 6.85 6.87 2kkdA12 VAL 5 H 0.13 0.76 0.42 -0.55 8.24 9.00 2kkdA12 VAL 5 HA 0.02 0.28 0.78 -0.75 4.13 4.46 2kkdA12 VAL 5 HB -0.00 -0.05 -0.32 -0.04 2.12 1.71 2kkdA12 VAL 5 HG13 -0.04 0.01 -0.27 -0.04 0.97 0.64 2kkdA12 VAL 5 HG23 -0.02 0.05 -0.21 -0.04 0.95 0.73 2kkdA12 CYS 6 H -0.16 0.14 0.19 -0.55 8.50 8.12 2kkdA12 CYS 6 HA -1.00 0.19 0.86 -0.75 4.58 3.87 2kkdA12 CYS 6 HB2 -0.59 0.03 0.05 -0.04 2.97 2.42 2kkdA12 CYS 6 HB3 -0.07 -0.26 0.02 -0.04 2.97 2.63 2kkdA12 THR 7 H -0.23 0.43 0.28 -0.55 8.28 8.21 2kkdA12 THR 7 HA -0.07 0.11 0.49 -0.75 4.39 4.16 2kkdA12 THR 7 HB -0.03 -0.01 0.04 -0.04 4.32 4.27 2kkdA12 THR 7 HG23 -0.06 -0.01 -0.01 -0.04 1.22 1.09 2kkdA12 VAL 8 H -0.05 0.04 0.07 -0.55 8.24 7.75 2kkdA12 VAL 8 HA -0.02 0.04 0.34 -0.75 4.13 3.74 2kkdA12 VAL 8 HB -0.02 -0.15 0.04 -0.04 2.12 1.95 2kkdA12 VAL 8 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.82 2kkdA12 VAL 8 HG23 -0.00 0.00 0.08 -0.04 0.95 0.99 2kkdA12 CYS 9 H -0.02 -0.10 -0.27 -0.55 8.50 7.56 2kkdA12 CYS 9 HA 0.00 0.24 0.72 -0.75 4.58 4.79 2kkdA12 CYS 9 HB2 0.02 0.04 0.07 -0.04 2.97 3.06 2kkdA12 CYS 9 HB3 0.01 -0.02 -0.04 -0.04 2.97 2.87 2kkdA12 GLY 10 H 0.05 0.10 -0.03 -0.55 8.43 8.00 2kkdA12 GLY 10 HA2 0.01 0.35 0.84 -0.51 4.01 4.70 2kkdA12 GLY 10 HA3 0.03 0.03 0.34 -0.51 4.01 3.90 2kkdA12 TYR 11 H 0.12 0.13 -0.06 -0.55 8.29 7.94 2kkdA12 TYR 11 HA 0.08 0.22 0.94 -0.75 4.56 5.06 2kkdA12 TYR 11 HB2 0.08 0.02 -0.08 -0.04 3.06 3.04 2kkdA12 TYR 11 HB3 0.09 -0.08 0.06 -0.04 2.98 3.01 2kkdA12 TYR 11 HD2 0.34 -0.03 -0.06 -0.04 7.15 7.36 2kkdA12 TYR 11 HE2 0.45 0.02 -0.10 -0.04 6.85 7.18 2kkdA12 GLU 12 H 0.04 0.21 0.15 -0.55 8.60 8.45 2kkdA12 GLU 12 HA -0.05 0.29 1.05 -0.75 4.29 4.82 2kkdA12 GLU 12 HB2 -0.03 0.11 0.04 -0.04 2.09 2.17 2kkdA12 GLU 12 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2kkdA12 GLU 12 HG2 0.03 -0.07 0.21 -0.04 2.34 2.47 2kkdA12 GLU 12 HG3 -0.01 -0.00 -0.06 -0.04 2.34 2.23 2kkdA12 TYR 13 H 0.13 0.23 0.08 -0.55 8.29 8.19 2kkdA12 TYR 13 HA -0.09 0.15 0.73 -0.75 4.56 4.60 2kkdA12 TYR 13 HB2 0.12 0.02 -0.07 -0.04 3.06 3.09 2kkdA12 TYR 13 HB3 0.14 -0.07 0.06 -0.04 2.98 3.07 2kkdA12 TYR 13 HD2 0.32 -0.03 -0.04 -0.04 7.15 7.36 2kkdA12 TYR 13 HE2 0.09 -0.01 -0.24 -0.04 6.85 6.64 2kkdA12 ASP 14 H -0.26 0.28 0.14 -0.55 8.40 8.01 2kkdA12 ASP 14 HA -0.30 0.25 0.99 -0.75 4.63 4.81 2kkdA12 ASP 14 HB2 -0.09 0.08 0.16 -0.04 2.71 2.82 2kkdA12 ASP 14 HB3 -0.15 -0.16 0.04 -0.04 2.70 2.40 2kkdA12 PRO 15 HA -0.33 0.12 0.51 -0.51 4.44 4.23 2kkdA12 PRO 15 HB2 0.00 0.16 -0.03 -0.04 2.28 2.38 2kkdA12 PRO 15 HB3 0.19 -0.21 0.18 -0.04 2.02 2.14 2kkdA12 PRO 15 HG2 -0.13 0.02 -0.20 -0.04 2.03 1.67 2kkdA12 PRO 15 HG3 -0.06 0.28 -0.01 -0.04 2.03 2.21 2kkdA12 PRO 15 HD2 -0.24 0.03 0.13 -0.04 3.68 3.57 2kkdA12 PRO 15 HD3 -0.33 0.37 0.10 -0.04 3.65 3.75 2kkdA12 ALA 16 H -0.15 0.15 -0.12 -0.55 8.40 7.73 2kkdA12 ALA 16 HA -0.05 0.10 0.53 -0.75 4.34 4.16 2kkdA12 ALA 16 HB3 -0.06 0.03 0.05 -0.04 1.41 1.38 2kkdA12 GLU 17 H -0.13 0.07 -0.92 -0.55 8.60 7.07 2kkdA12 GLU 17 HA -0.02 0.22 0.96 -0.75 4.29 4.69 2kkdA12 GLU 17 HB2 -0.04 -0.07 -0.12 -0.04 2.09 1.82 2kkdA12 GLU 17 HB3 -0.04 0.09 0.04 -0.04 1.99 2.03 2kkdA12 GLU 17 HG2 0.03 -0.01 -0.14 -0.04 2.34 2.18 2kkdA12 GLU 17 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 2kkdA12 GLY 18 H -0.11 0.78 0.22 -0.55 8.43 8.78 2kkdA12 GLY 18 HA2 0.13 0.07 0.15 -0.51 4.01 3.84 2kkdA12 GLY 18 HA3 0.09 0.19 0.42 -0.51 4.01 4.20 2kkdA12 ASP 19 H 0.16 0.31 -0.07 -0.55 8.40 8.26 2kkdA12 ASP 19 HA 0.24 0.11 0.39 -0.75 4.63 4.63 2kkdA12 ASP 19 HB2 0.58 0.10 -0.49 -0.04 2.71 2.86 2kkdA12 ASP 19 HB3 0.45 -0.09 -0.14 -0.04 2.70 2.87 2kkdA12 PRO 20 HA 0.08 0.10 0.63 -0.51 4.44 4.74 2kkdA12 PRO 20 HB2 0.05 0.07 0.00 -0.04 2.28 2.36 2kkdA12 PRO 20 HB3 0.06 0.08 0.10 -0.04 2.02 2.22 2kkdA12 PRO 20 HG2 0.07 0.06 0.09 -0.04 2.03 2.21 2kkdA12 PRO 20 HG3 0.07 0.09 0.07 -0.04 2.03 2.21 2kkdA12 PRO 20 HD2 0.15 0.09 0.21 -0.04 3.68 4.10 2kkdA12 PRO 20 HD3 0.13 0.19 0.11 -0.04 3.65 4.04 2kkdA12 ASP 21 H 0.10 0.15 -0.01 -0.55 8.40 8.08 2kkdA12 ASP 21 HA 0.00 0.07 0.33 -0.75 4.63 4.28 2kkdA12 ASP 21 HB2 0.03 -0.03 0.13 -0.04 2.71 2.80 2kkdA12 ASP 21 HB3 -0.06 0.04 -0.06 -0.04 2.70 2.58 2kkdA12 ASN 22 H 0.15 0.04 -0.66 -0.55 8.53 7.51 2kkdA12 ASN 22 HA 0.04 0.23 0.90 -0.75 4.76 5.18 2kkdA12 ASN 22 HB2 0.42 -0.07 -0.07 -0.04 2.88 3.11 2kkdA12 ASN 22 HB3 0.29 0.04 0.12 -0.04 2.79 3.20 2kkdA12 ASN 22 HD21 -0.25 -0.17 -0.35 -0.04 7.03 6.21 2kkdA12 ASN 22 HD22 -0.39 0.04 -0.10 -0.04 7.74 7.25 2kkdA12 GLY 23 H 0.07 0.79 -0.28 -0.55 8.43 8.47 2kkdA12 GLY 23 HA2 0.07 -0.09 0.47 -0.51 4.01 3.95 2kkdA12 GLY 23 HA3 0.05 -0.04 0.34 -0.51 4.01 3.85 2kkdA12 VAL 24 H 0.10 0.18 0.09 -0.55 8.24 8.06 2kkdA12 VAL 24 HA 0.06 0.20 0.90 -0.75 4.13 4.53 2kkdA12 VAL 24 HB 0.18 -0.14 0.02 -0.04 2.12 2.15 2kkdA12 VAL 24 HG13 0.11 0.02 -0.10 -0.04 0.97 0.96 2kkdA12 VAL 24 HG23 0.08 0.09 -0.28 -0.04 0.95 0.80 2kkdA12 LYS 25 H 0.04 0.13 0.14 -0.55 8.42 8.17 2kkdA12 LYS 25 HA 0.04 0.20 0.87 -0.75 4.32 4.67 2kkdA12 LYS 25 HB2 0.02 -0.06 0.07 -0.04 1.87 1.87 2kkdA12 LYS 25 HB3 0.02 0.15 0.06 -0.04 1.79 1.97 2kkdA12 LYS 25 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 2kkdA12 LYS 25 HG3 0.03 -0.05 -0.17 -0.04 1.46 1.23 2kkdA12 LYS 25 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 2kkdA12 LYS 25 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2kkdA12 LYS 25 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2kkdA12 LYS 25 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 2kkdA12 PRO 26 HA -0.00 -0.07 -0.18 -0.51 4.44 3.68 2kkdA12 PRO 26 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 2kkdA12 PRO 26 HB3 -0.00 0.03 0.19 -0.04 2.02 2.20 2kkdA12 PRO 26 HG2 0.01 -0.02 0.07 -0.04 2.03 2.04 2kkdA12 PRO 26 HG3 0.01 -0.00 0.12 -0.04 2.03 2.12 2kkdA12 PRO 26 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 2kkdA12 PRO 26 HD3 0.02 0.11 0.27 -0.04 3.65 4.01 2kkdA12 GLY 27 H -0.03 -0.01 0.05 -0.55 8.43 7.89 2kkdA12 GLY 27 HA2 -0.02 -0.08 0.30 -0.51 4.01 3.70 2kkdA12 GLY 27 HA3 -0.01 0.07 0.50 -0.51 4.01 4.06 2kkdA12 THR 28 H 0.01 0.15 -0.55 -0.55 8.28 7.34 2kkdA12 THR 28 HA 0.01 0.02 0.45 -0.75 4.39 4.12 2kkdA12 THR 28 HB 0.05 0.10 0.03 -0.04 4.32 4.46 2kkdA12 THR 28 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.08 2kkdA12 SER 29 H 0.02 0.15 0.16 -0.55 8.46 8.24 2kkdA12 SER 29 HA 0.17 0.20 0.92 -0.75 4.49 5.02 2kkdA12 SER 29 HB2 0.13 -0.02 0.11 -0.04 3.95 4.12 2kkdA12 SER 29 HB3 0.06 0.16 0.05 -0.04 3.93 4.16 2kkdA12 PHE 30 H 0.41 0.21 0.15 -0.55 8.34 8.56 2kkdA12 PHE 30 HA -0.49 0.09 0.31 -0.75 4.62 3.78 2kkdA12 PHE 30 HB2 -0.28 0.02 0.12 -0.04 3.15 2.97 2kkdA12 PHE 30 HB3 -0.70 -0.02 0.08 -0.04 3.06 2.38 2kkdA12 PHE 30 HD2 -0.95 -0.01 -0.15 -0.04 7.28 6.12 2kkdA12 PHE 30 HE2 -1.22 0.12 -0.05 -0.04 7.38 6.19 2kkdA12 PHE 30 HZ -0.99 -0.07 0.00 -0.04 7.32 6.22 2kkdA12 ASP 31 H 0.01 0.04 -0.19 -0.55 8.40 7.71 2kkdA12 ASP 31 HA -0.10 0.09 0.27 -0.75 4.63 4.14 2kkdA12 ASP 31 HB2 0.00 -0.09 0.03 -0.04 2.71 2.61 2kkdA12 ASP 31 HB3 -0.03 0.06 -0.10 -0.04 2.70 2.59 2kkdA12 ASP 32 H -0.11 0.25 -0.67 -0.55 8.40 7.33 2kkdA12 ASP 32 HA -0.09 0.03 0.48 -0.75 4.63 4.30 2kkdA12 ASP 32 HB2 -0.04 -0.19 0.13 -0.04 2.71 2.57 2kkdA12 ASP 32 HB3 -0.09 0.11 0.08 -0.04 2.70 2.76 2kkdA12 LEU 33 H -0.40 0.17 -0.09 -0.55 8.37 7.50 2kkdA12 LEU 33 HA -0.33 -0.03 0.31 -0.75 4.35 3.55 2kkdA12 LEU 33 HB2 -1.25 0.21 0.11 -0.04 1.64 0.66 2kkdA12 LEU 33 HB3 -1.13 -0.03 0.06 -0.04 1.64 0.49 2kkdA12 LEU 33 HG -0.72 -0.04 -0.03 -0.04 1.64 0.82 2kkdA12 LEU 33 HD13 -2.84 -0.05 -0.08 -0.04 0.93 -2.08 2kkdA12 LEU 33 HD23 -0.47 -0.00 -0.09 -0.04 0.89 0.29 2kkdA12 PRO 34 HA -0.07 0.19 0.57 -0.51 4.44 4.62 2kkdA12 PRO 34 HB2 0.03 -0.21 0.06 -0.04 2.28 2.12 2kkdA12 PRO 34 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 2kkdA12 PRO 34 HG2 0.15 -0.03 -0.01 -0.04 2.03 2.10 2kkdA12 PRO 34 HG3 0.05 0.14 0.08 -0.04 2.03 2.25 2kkdA12 PRO 34 HD2 -0.08 0.02 0.16 -0.04 3.68 3.74 2kkdA12 PRO 34 HD3 -0.10 0.18 0.19 -0.04 3.65 3.88 2kkdA12 ALA 35 H -0.02 0.14 0.20 -0.55 8.40 8.18 2kkdA12 ALA 35 HA -0.01 0.18 0.53 -0.75 4.34 4.28 2kkdA12 ALA 35 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2kkdA12 ASP 36 H 0.02 0.04 -0.09 -0.55 8.40 7.83 2kkdA12 ASP 36 HA 0.02 0.11 0.41 -0.75 4.63 4.41 2kkdA12 ASP 36 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 2kkdA12 ASP 36 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 2kkdA12 TRP 37 H 0.15 0.18 -1.07 -0.55 7.97 6.68 2kkdA12 TRP 37 HA -0.09 0.08 0.55 -0.75 4.62 4.41 2kkdA12 TRP 37 HB2 -0.18 -0.06 -0.00 -0.04 3.23 2.95 2kkdA12 TRP 37 HB3 -0.31 0.26 0.01 -0.04 3.23 3.16 2kkdA12 TRP 37 HD1 -0.13 0.07 -0.05 -0.04 7.22 7.07 2kkdA12 TRP 37 HE1 -0.09 -0.08 -0.14 -0.04 10.20 9.86 2kkdA12 TRP 37 HE3 -0.31 0.00 -0.77 -0.04 7.59 6.47 2kkdA12 TRP 37 HZ2 0.05 -0.02 -0.13 -0.04 7.44 7.29 2kkdA12 TRP 37 HZ3 -0.29 -0.06 -0.19 -0.04 7.13 6.55 2kkdA12 TRP 37 HH2 0.17 -0.05 -0.17 -0.04 7.19 7.10 2kkdA12 VAL 38 H -0.95 0.27 0.10 -0.55 8.24 7.11 2kkdA12 VAL 38 HA 0.13 0.01 0.59 -0.75 4.13 4.11 2kkdA12 VAL 38 HB -0.01 0.41 -0.17 -0.04 2.12 2.31 2kkdA12 VAL 38 HG13 0.06 -0.05 -0.27 -0.04 0.97 0.67 2kkdA12 VAL 38 HG23 -0.19 -0.00 -0.20 -0.04 0.95 0.52 2kkdA12 CYS 39 H 0.39 0.25 0.06 -0.55 8.50 8.65 2kkdA12 CYS 39 HA 0.22 0.04 0.28 -0.75 4.58 4.38 2kkdA12 CYS 39 HB2 0.78 0.01 0.08 -0.04 2.97 3.80 2kkdA12 CYS 39 HB3 0.26 0.45 0.29 -0.04 2.97 3.93 2kkdA12 PRO 40 HA -0.28 0.11 0.49 -0.51 4.44 4.25 2kkdA12 PRO 40 HB2 -0.22 -0.02 0.23 -0.04 2.28 2.23 2kkdA12 PRO 40 HB3 -0.34 0.07 0.11 -0.04 2.02 1.82 2kkdA12 PRO 40 HG2 -0.13 -0.04 0.07 -0.04 2.03 1.89 2kkdA12 PRO 40 HG3 -0.47 -0.01 0.03 -0.04 2.03 1.54 2kkdA12 PRO 40 HD2 -0.14 0.00 0.04 -0.04 3.68 3.54 2kkdA12 PRO 40 HD3 -1.30 0.14 -0.10 -0.04 3.65 2.35 2kkdA12 VAL 41 H -0.19 0.40 0.01 -0.55 8.24 7.91 2kkdA12 VAL 41 HA -0.16 0.14 0.54 -0.75 4.13 3.91 2kkdA12 VAL 41 HB -0.20 0.06 0.05 -0.04 2.12 1.98 2kkdA12 VAL 41 HG13 -0.89 0.04 -0.57 -0.04 0.97 -0.49 2kkdA12 VAL 41 HG23 -0.05 -0.05 -0.21 -0.04 0.95 0.60 2kkdA12 CYS 42 H -0.08 0.05 0.16 -0.55 8.50 8.09 2kkdA12 CYS 42 HA -0.04 0.26 0.97 -0.75 4.58 5.02 2kkdA12 CYS 42 HB2 -0.01 0.06 0.02 -0.04 2.97 3.00 2kkdA12 CYS 42 HB3 -0.01 -0.06 -0.10 -0.04 2.97 2.76 2kkdA12 GLY 43 H -0.03 0.12 0.24 -0.55 8.43 8.22 2kkdA12 GLY 43 HA2 -0.06 0.10 0.22 -0.51 4.01 3.77 2kkdA12 GLY 43 HA3 -0.02 0.10 0.81 -0.51 4.01 4.39 2kkdA12 ALA 44 H 0.01 0.12 0.06 -0.55 8.40 8.05 2kkdA12 ALA 44 HA 0.05 0.06 0.42 -0.75 4.34 4.12 2kkdA12 ALA 44 HB3 0.05 -0.00 -0.09 -0.04 1.41 1.32 2kkdA12 PRO 45 HA 0.14 0.24 0.56 -0.51 4.44 4.87 2kkdA12 PRO 45 HB2 0.11 -0.10 0.08 -0.04 2.28 2.33 2kkdA12 PRO 45 HB3 0.08 0.13 0.11 -0.04 2.02 2.30 2kkdA12 PRO 45 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 2kkdA12 PRO 45 HG3 0.06 0.09 0.08 -0.04 2.03 2.21 2kkdA12 PRO 45 HD2 0.08 0.09 0.23 -0.04 3.68 4.04 2kkdA12 PRO 45 HD3 0.05 0.11 0.21 -0.04 3.65 3.98 2kkdA12 LYS 46 H 0.25 0.51 0.27 -0.55 8.42 8.90 2kkdA12 LYS 46 HA 0.78 -0.00 0.31 -0.75 4.32 4.66 2kkdA12 LYS 46 HB2 -0.38 -0.05 0.02 -0.04 1.87 1.42 2kkdA12 LYS 46 HB3 0.30 0.34 0.08 -0.04 1.79 2.47 2kkdA12 LYS 46 HG2 -0.02 0.16 0.04 -0.04 1.46 1.60 2kkdA12 LYS 46 HG3 0.10 -0.16 -0.09 -0.04 1.46 1.27 2kkdA12 LYS 46 HD2 0.07 -0.08 -0.31 -0.04 1.69 1.33 2kkdA12 LYS 46 HD3 -0.42 -0.03 -0.15 -0.04 1.68 1.03 2kkdA12 LYS 46 HE2 -0.15 0.00 -0.12 -0.04 2.99 2.68 2kkdA12 LYS 46 HE3 -0.25 0.21 -0.25 -0.04 2.99 2.65 2kkdA12 SER 47 H 0.19 -0.01 -0.68 -0.55 8.46 7.41 2kkdA12 SER 47 HA 0.15 0.14 0.45 -0.75 4.49 4.48 2kkdA12 SER 47 HB2 0.09 -0.05 0.05 -0.04 3.95 4.01 2kkdA12 SER 47 HB3 0.08 0.01 -0.04 -0.04 3.93 3.95 2kkdA12 GLU 48 H 0.28 0.87 -0.35 -0.55 8.60 8.86 2kkdA12 GLU 48 HA 0.08 0.20 0.86 -0.75 4.29 4.67 2kkdA12 GLU 48 HB2 0.11 0.07 0.15 -0.04 2.09 2.37 2kkdA12 GLU 48 HB3 0.03 -0.13 0.24 -0.04 1.99 2.09 2kkdA12 GLU 48 HG2 0.06 0.08 -0.11 -0.04 2.34 2.32 2kkdA12 GLU 48 HG3 0.09 -0.03 0.00 -0.04 2.34 2.36 2kkdA12 PHE 49 H 0.24 0.33 -0.45 -0.55 8.34 7.90 2kkdA12 PHE 49 HA -0.04 0.18 1.10 -0.75 4.62 5.10 2kkdA12 PHE 49 HB2 -0.10 0.39 0.13 -0.04 3.15 3.53 2kkdA12 PHE 49 HB3 -0.79 -0.07 -0.07 -0.04 3.06 2.09 2kkdA12 PHE 49 HD2 -0.02 -0.02 -0.17 -0.04 7.28 7.03 2kkdA12 PHE 49 HE2 0.31 -0.09 -0.13 -0.04 7.38 7.43 2kkdA12 PHE 49 HZ 0.80 -0.06 -0.10 -0.04 7.32 7.91 2kkdA12 GLU 50 H -0.05 0.56 0.31 -0.55 8.60 8.87 2kkdA12 GLU 50 HA 0.03 0.21 0.94 -0.75 4.29 4.71 2kkdA12 GLU 50 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 2kkdA12 GLU 50 HB3 0.00 0.02 -0.18 -0.04 1.99 1.78 2kkdA12 GLU 50 HG2 -0.04 0.02 -0.11 -0.04 2.34 2.17 2kkdA12 GLU 50 HG3 0.00 -0.01 -0.50 -0.04 2.34 1.80 2kkdA12 ALA 51 H 0.09 0.18 0.13 -0.55 8.40 8.24 2kkdA12 ALA 51 HA 0.13 0.01 0.72 -0.75 4.34 4.45 2kkdA12 ALA 51 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 2kkdA12 ALA 52 H -0.01 0.17 0.16 -0.55 8.40 8.18 2kkdA12 ALA 52 HA -0.01 0.22 0.61 -0.75 4.34 4.41 2kkdA12 ALA 52 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.33